smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc(/C(c2ccccc2S(=O)(=O)[O-])=C2/C=C(C)C(=O)C(C(=O)[O-])=C2)cc(C(=O)[O-])c1O	ZINC000006569103	194431450	/nfs/dbraw/zinc/43/14/50/194431450.db2.gz	KXOWVZNVTQLQPD-XMHGGMMESA-N	-3	0	470.455	2.987	40	30	in-vitro	JFEBRL
O=C([O-])CC[C@@H](C(=O)[O-])C1=C(O)C(=Cc2cn(-c3ccccc3)nc2C(=O)[O-])SC1=S	ZINC000096306081	130056141	/nfs/dbraw/zinc/05/61/41/130056141.db2.gz	CKHDEPMCJCKOOM-AMZXMIAXSA-N	-3	0	460.489	2.737	40	30		JFEBRL
O=[N+]([O-])c1ccc([O-])cc1/C=N\N=c1/[nH][nH]/c(=N\N=C/c2cc([O-])ccc2[N+](=O)[O-])c2ccccc21	ZINC000004946472	554483457	/nfs/dbraw/zinc/48/34/57/554483457.db2.gz	NTRJOZTVAXZEPC-CBSQCECLSA-N	-2	0	488.420	2.593	40	30		JFEBRL
CN(C)c1ccc(/C=N\c2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c32)cc1	ZINC000017300172	556253361	/nfs/dbraw/zinc/25/33/61/556253361.db2.gz	PCVMQTPSGLVYNX-JAIQZWGSSA-N	-2	0	450.494	2.855	40	30		JFEBRL
Nc1nc(SCC(=O)[O-])nc(N)c1N=Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccccc2)cc1	ZINC000017354577	556259371	/nfs/dbraw/zinc/25/93/71/556259371.db2.gz	APWUHHYTMQCAJM-IZHYLOQSSA-N	-2	0	487.523	2.927	40	30		JFEBRL
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)cc(OCC)c1OCC(=O)[O-]	ZINC000409065719	570116199	/nfs/dbraw/zinc/11/61/99/570116199.db2.gz	KSGZCYHQXUESLS-WOJGMQOQSA-N	-2	0	466.446	2.649	40	30		JFEBRL
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)cc(OC)c1OCC(=O)[O-]	ZINC000408807075	570047831	/nfs/dbraw/zinc/04/78/31/570047831.db2.gz	BYSNPCJVXUICDT-RQZCQDPDSA-N	-2	0	454.410	2.693	40	30		JFEBRL
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)cc(OC)c1OCC(=O)[O-]	ZINC000408849160	570055148	/nfs/dbraw/zinc/05/51/48/570055148.db2.gz	VKRSNWWNSQHDFF-XNTDXEJSSA-N	-2	0	454.410	2.693	40	30		JFEBRL
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc(OCC)c1OCC(=O)[O-]	ZINC000409065659	570116256	/nfs/dbraw/zinc/11/62/56/570116256.db2.gz	IOUUSJXJIKOILH-LDADJPATSA-N	-2	0	450.447	2.944	40	30		JFEBRL
COc1cc(C2C3=C(CCCC3=O)N(CC(=O)[O-])C3=C2C(=O)CCC3)ccc1OCC(=O)[O-]	ZINC000409067336	570116891	/nfs/dbraw/zinc/11/68/91/570116891.db2.gz	OYNYIOZEAITDHN-UHFFFAOYSA-N	-2	0	455.463	2.657	40	30		JFEBRL
O=C([O-])CC[C@H](C(=O)[O-])C1=C(O)C(=Cc2cn(-c3ccccc3)nc2C(=O)[O-])SC1=S	ZINC000096306084	130056335	/nfs/dbraw/zinc/05/63/35/130056335.db2.gz	CKHDEPMCJCKOOM-KDUJCLPVSA-N	-3	0	460.489	2.737	40	30		JFEBRL
C=CCc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1	ZINC000409068956	570117589	/nfs/dbraw/zinc/11/75/89/570117589.db2.gz	UXVBNKCPUGXNRS-UHFFFAOYSA-N	-2	0	450.447	2.840	40	30		JFEBRL
Cc1[n-]n(-c2ccccc2)c(=O)c1C=NNC(=N)NN=Cc1c(C)[n-]n(-c2ccccc2)c1=O	ZINC000016249368	527549514	/nfs/dbraw/zinc/54/95/14/527549514.db2.gz	CCLBTOOFIQUVPK-BKHCZYBLSA-N	-2	0	457.498	2.568	40	30		JFEBRL
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3C)C2=O)cc(OC)c1OCC(=O)[O-]	ZINC000014133076	555700654	/nfs/dbraw/zinc/70/06/54/555700654.db2.gz	HIHGPSTZZSFNKK-GZTJUZNOSA-N	-2	0	450.447	2.862	40	30		JFEBRL
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc(OC)c1OCC(=O)[O-]	ZINC000408820880	570052028	/nfs/dbraw/zinc/05/20/28/570052028.db2.gz	ADIBWFZETVLYRC-WOJGMQOQSA-N	-2	0	466.446	2.562	40	30		JFEBRL
C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1Br	ZINC000408946743	570083628	/nfs/dbraw/zinc/08/36/28/570083628.db2.gz	ZFAAGIUIKPDZOR-XNTDXEJSSA-N	-2	0	469.247	2.826	40	30		JFEBRL
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OCC)c1OCC(=O)[O-]	ZINC000409068581	570117459	/nfs/dbraw/zinc/11/74/59/570117459.db2.gz	UICHKYVGELHXFM-WOJGMQOQSA-N	-2	0	495.444	2.852	40	30		JFEBRL
O=C([O-])CC[C@H](C(=O)[O-])C1=C(O)C(=Cc2cn(-c3ccccc3)nc2C(=O)[O-])SC1=S	ZINC000096306083	130056354	/nfs/dbraw/zinc/05/63/54/130056354.db2.gz	CKHDEPMCJCKOOM-XFJUGBFOSA-N	-3	0	460.489	2.737	40	30		JFEBRL
CC(=O)[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1	ZINC000101487031	569799414	/nfs/dbraw/zinc/79/94/14/569799414.db2.gz	IIGNRGIDQZSRJU-UHFFFAOYSA-N	-2	0	496.329	2.679	40	30		JFEBRL
C#CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1OC	ZINC000408941188	570082639	/nfs/dbraw/zinc/08/26/39/570082639.db2.gz	OVZYWXCLJYYGAC-OQLLNIDSSA-N	-2	0	454.822	2.725	40	30		JFEBRL
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OCC)c1OCC(=O)[O-]	ZINC000409074320	570119411	/nfs/dbraw/zinc/11/94/11/570119411.db2.gz	TVBDGDYNANMOGW-VCHYOVAHSA-N	-2	0	495.444	2.852	40	30		JFEBRL
COc1cc([N-]S(=O)(=O)c2ccc(/N=C/c3cc([N+](=O)[O-])ccc3[O-])cc2)nc(OC)n1	ZINC000001748679	522752571	/nfs/dbraw/zinc/75/25/71/522752571.db2.gz	IDTFPWMLIWIKPE-RGVLZGJSSA-N	-2	0	459.440	2.659	40	30		JFEBRL
O=C([O-])c1cc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)ccc1O	ZINC000408742403	570032690	/nfs/dbraw/zinc/03/26/90/570032690.db2.gz	QWGYRSQGVNIQCY-NXSNIQIJSA-N	-2	0	462.281	2.619	40	30		JFEBRL
O=C([O-])c1cc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)ccc1O	ZINC000408742399	570032715	/nfs/dbraw/zinc/03/27/15/570032715.db2.gz	QWGYRSQGVNIQCY-GNZXAGPDSA-N	-2	0	462.281	2.619	40	30		JFEBRL
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)cc(OC)c1OCC(=O)[O-]	ZINC000408846217	570054544	/nfs/dbraw/zinc/05/45/44/570054544.db2.gz	IXGHPKQKYKICPK-WOJGMQOQSA-N	-2	0	450.447	2.862	40	30		JFEBRL
COc1cc(/C=N\c2ccc(O)c(C(=O)[O-])c2)cc(I)c1OCC(=O)[O-]	ZINC000408904001	570070250	/nfs/dbraw/zinc/07/02/50/570070250.db2.gz	CDVFSFMTLLHVDS-GXHLCREISA-N	-2	0	471.203	2.918	40	30		JFEBRL
C#CCOc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(C(=O)[O-])cc2)C1=O	ZINC000408937101	570081748	/nfs/dbraw/zinc/08/17/48/570081748.db2.gz	HWOSKNSYXFYZPL-LFIBNONCSA-N	-2	0	469.247	2.826	40	30		JFEBRL
O=C([O-])c1ccccc1[N-]S(=O)(=O)c1ccc(N=NCc2cccc(O)c2O)c([N+](=O)[O-])c1	ZINC000012532911	556004276	/nfs/dbraw/zinc/00/42/76/556004276.db2.gz	GLBNFOIVRMZJKQ-SRZZPIQSSA-N	-2	0	472.435	2.951	40	30		JFEBRL
C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)cc(OC)c1OC	ZINC000409195830	570163412	/nfs/dbraw/zinc/16/34/12/570163412.db2.gz	WFULJFZVUJGCET-GZTJUZNOSA-N	-2	0	452.488	2.962	40	30		JFEBRL
O=[N+]([O-])c1ccc([O-])c(/C=N\N=c2\[nH][nH]/c(=N/N=C\c3cc([N+](=O)[O-])ccc3[O-])c3ccccc32)c1	ZINC000004946390	554483583	/nfs/dbraw/zinc/48/35/83/554483583.db2.gz	HUPSBNQMFPIADK-CBSQCECLSA-N	-2	0	488.420	2.593	40	30		JFEBRL
COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)ccc1OCC(=O)Nc1ccc(C#N)cc1	ZINC000408602119	569969378	/nfs/dbraw/zinc/96/93/78/569969378.db2.gz	AOTRUOUXPAWFCS-WEVVVXLNSA-N	-2	0	463.406	2.864	40	30		JFEBRL
Cc1ccc(NN=c2[n-]c3nonc3nc2N=NCc2ccc(-c3ccc(O)c(C(=O)[O-])c3)o2)cc1	ZINC000408721078	570026669	/nfs/dbraw/zinc/02/66/69/570026669.db2.gz	KEWKCJTUQQFPLQ-MYKKPKGFSA-N	-2	0	486.448	2.714	40	30		JFEBRL
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(OCC)c3)C2=O)cc(OC)c1OCC(=O)[O-]	ZINC000408846891	570054679	/nfs/dbraw/zinc/05/46/79/570054679.db2.gz	KMCWZBWOCFURMS-YBFXNURJSA-N	-2	0	480.473	2.952	40	30		JFEBRL
O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc(CN=Nc3ncc(F)c(N4CCOCC4)n3)o2)c1	ZINC000409006243	570098042	/nfs/dbraw/zinc/09/80/42/570098042.db2.gz	IGUMDGLCLNMWBC-VROXFSQNSA-N	-2	0	455.402	2.555	40	30		JFEBRL
CN(C)c1ccc(-c2c(C#N)c([S-])n([N-]S(=O)(=O)c3ccccc3)c(=O)c2C#N)cc1	ZINC000102938807	569829511	/nfs/dbraw/zinc/82/95/11/569829511.db2.gz	ADKDVHQLXMRWCY-UHFFFAOYSA-N	-2	0	451.533	2.546	40	30		JFEBRL
CN(C)c1ccc(/C=N/c2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c32)cc1	ZINC000001669815	553982177	/nfs/dbraw/zinc/98/21/77/553982177.db2.gz	PCVMQTPSGLVYNX-RGVLZGJSSA-N	-2	0	450.494	2.855	40	30		JFEBRL
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc(OCC)c1OCC(=O)[O-]	ZINC000409071168	570118372	/nfs/dbraw/zinc/11/83/72/570118372.db2.gz	IHNNNSCOFLSGMO-XDHOZWIPSA-N	-2	0	480.473	2.952	40	30		JFEBRL
O=C([O-])CC[C@@H](C(=O)[O-])C1=C(O)C(=Cc2cn(-c3ccccc3)nc2C(=O)[O-])SC1=S	ZINC000096306082	130056125	/nfs/dbraw/zinc/05/61/25/130056125.db2.gz	CKHDEPMCJCKOOM-LJIOFZCZSA-N	-3	0	460.489	2.737	40	30		JFEBRL
Cc1ccc(S(=O)(=O)[N-]n2c([S-])c(C#N)c(-c3ccc(N(C)C)cc3)c(C#N)c2=O)cc1	ZINC000102978170	569830346	/nfs/dbraw/zinc/83/03/46/569830346.db2.gz	QCJVYOJMWWGDQD-UHFFFAOYSA-N	-2	0	465.560	2.854	40	30		JFEBRL
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OCC)cc3)C2=O)cc(OC)c1OCC(=O)[O-]	ZINC000408849710	570055274	/nfs/dbraw/zinc/05/52/74/570055274.db2.gz	YLAALKWZSVQWLH-XDHOZWIPSA-N	-2	0	480.473	2.952	40	30		JFEBRL
Cc1cc(/C(c2cccc(S(=O)(=O)[O-])c2)=C2/C=C(C)C(=O)C(C(=O)[O-])=C2)cc(C(=O)[O-])c1O	ZINC000008655844	526081433	/nfs/dbraw/zinc/08/14/33/526081433.db2.gz	NBSHSIJNFTUXBU-CYVLTUHYSA-N	-3	0	470.455	2.987	40	30		JFEBRL
O=C([O-])c1ccccc1/C=N\N=c1\[nH][nH]/c(=N/N=C\c2ccccc2C(=O)[O-])c2ccccc21	ZINC000004946393	554483467	/nfs/dbraw/zinc/48/34/67/554483467.db2.gz	VNYKNNRCIZLXTK-WFBNZKAHSA-N	-2	0	454.446	2.762	40	30		JFEBRL
Cc1cc(/C(c2cccc(S(=O)(=O)[O-])c2)=C2\C=C(C)C(=O)C(C(=O)[O-])=C2)cc(C(=O)[O-])c1O	ZINC000005812056	554494713	/nfs/dbraw/zinc/49/47/13/554494713.db2.gz	NBSHSIJNFTUXBU-XDJHFCHBSA-N	-3	0	470.455	2.987	40	30		JFEBRL
O=C([O-])c1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccc(O)cc1O	ZINC000012530644	556000550	/nfs/dbraw/zinc/00/05/50/556000550.db2.gz	ZJUAFYMBVMCNIE-SRZZPIQSSA-N	-2	0	472.435	2.951	40	30		JFEBRL
O=C([O-])c1ccccc1[N-]S(=O)(=O)c1ccc(N=NCc2ccc(O)c(O)c2)c([N+](=O)[O-])c1	ZINC000012532887	556004263	/nfs/dbraw/zinc/00/42/63/556004263.db2.gz	WNVSQHZZWMCVQN-SRZZPIQSSA-N	-2	0	472.435	2.951	40	30		JFEBRL
O=C([O-])c1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1cccc(O)c1O	ZINC000013026901	556219852	/nfs/dbraw/zinc/21/98/52/556219852.db2.gz	FSIJKKJKGPOLJH-SRZZPIQSSA-N	-2	0	472.435	2.951	40	30		JFEBRL
CC(C)(C)OC(=O)N=C([N-]C(=O)OC(C)(C)C)NCC[C@H](NC(=O)OC(C)(C)C)C(=O)[O-]	ZINC000077319571	569705992	/nfs/dbraw/zinc/70/59/92/569705992.db2.gz	NLJBQYVLEIKLFN-LBPRGKRZSA-N	-2	0	460.528	2.964	40	30	in-vitro	JFEBRL